(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C25H27F3N4O2 — CID 11605260

IUPAC(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CCN(C)C
InChIInChI=1S/C25H27F3N4O2/c1-17-15-19-16-20(8-11-22(19)30-24(17)32(4)14-13-31(2)3)29-23(33)12-7-18-5-9-21(10-6-18)34-25(26,27)28/h5-12,15-16H,13-14H2,1-4H3,(H,29,33)/b12-7+
InChIKeyWUGRGIDZNOOKOK-KPKJPENVSA-N
MW472.51 g/mol
LogP5.09
Rot. Bonds8

About (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 11605260) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID11605260
Molecular FormulaC25H27F3N4O2
Molecular Weight472.51 g/mol
Exact Mass472.21
IUPAC Name(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CCN(C)C
InChIInChI=1S/C25H27F3N4O2/c1-17-15-19-16-20(8-11-22(19)30-24(17)32(4)14-13-31(2)3)29-23(33)12-7-18-5-9-21(10-6-18)34-25(26,27)28/h5-12,15-16H,13-14H2,1-4H3,(H,29,33)/b12-7+
InChIKeyWUGRGIDZNOOKOK-KPKJPENVSA-N
XLogP5.09
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 11605260) is (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is Cc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CCN(C)C.
What is the InChIKey of (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is WUGRGIDZNOOKOK-KPKJPENVSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-17-15-19-16-20(8-11-22(19)30-24(17)32(4)14-13-31(2)3)29-23(33)12-7-18-5-9-21(10-6-18)34-25(26,27)28/h5-12,15-16H,13-14H2,1-4H3,(H,29,33)/b12-7+.
What are the key properties of (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 472.51 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-3-methylquinolin-6-yl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 11605260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).